data_NE8
# 
_chem_comp.id                                    NE8 
_chem_comp.name                                  6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-12-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        305.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NE8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Y5V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
NE8 C15  C15  C 0 1 N N N 14.641 14.803 18.571 -0.191 0.683  1.832  C15  NE8 1  
NE8 C14  C14  C 0 1 N N N 14.613 16.306 18.970 -0.323 -0.636 1.069  C14  NE8 2  
NE8 C5   C5   C 0 1 Y N N 16.018 16.754 19.443 -0.602 -0.349 -0.383 C5   NE8 3  
NE8 C4   C4   C 0 1 Y N N 16.409 16.772 20.797 0.448  -0.205 -1.281 C4   NE8 4  
NE8 N10  N10  N 0 1 Y N N 15.561 16.398 21.788 1.740  -0.318 -0.877 N10  NE8 5  
NE8 C9   C9   C 0 1 Y N N 15.886 16.403 23.026 2.734  -0.183 -1.716 C9   NE8 6  
NE8 N23  N23  N 0 1 N N N 14.997 16.026 23.911 4.015  -0.309 -1.238 N23  NE8 7  
NE8 N8   N8   N 0 1 Y N N 17.070 16.786 23.493 2.558  0.082  -3.044 N8   NE8 8  
NE8 C7   C7   C 0 1 Y N N 18.007 17.158 22.648 1.315  0.209  -3.563 C7   NE8 9  
NE8 O22  O22  O 0 1 N N N 19.128 17.489 23.020 1.147  0.441  -4.746 O22  NE8 10 
NE8 C3   C3   C 0 1 Y N N 17.699 17.163 21.169 0.176  0.063  -2.646 C3   NE8 11 
NE8 C2   C2   C 0 1 Y N N 18.648 17.572 20.225 -1.136 0.185  -3.092 C2   NE8 12 
NE8 C1   C1   C 0 1 Y N N 18.266 17.556 18.893 -2.176 0.040  -2.194 C1   NE8 13 
NE8 N11  N11  N 0 1 Y N N 18.952 17.901 17.765 -3.555 0.100  -2.312 N11  NE8 14 
NE8 C12  C12  C 0 1 Y N N 18.127 17.714 16.782 -4.075 -0.122 -1.076 C12  NE8 15 
NE8 N13  N13  N 0 1 Y N N 16.999 17.288 17.176 -3.120 -0.314 -0.213 N13  NE8 16 
NE8 C6   C6   C 0 1 Y N N 16.995 17.162 18.519 -1.915 -0.227 -0.834 C6   NE8 17 
NE8 C16  C16  C 0 1 Y N N 13.247 14.226 18.368 0.087  0.397  3.285  C16  NE8 18 
NE8 C17  C17  C 0 1 Y N N 12.228 14.998 17.827 -0.960 0.260  4.176  C17  NE8 19 
NE8 C18  C18  C 0 1 Y N N 10.950 14.458 17.646 -0.704 -0.006 5.508  C18  NE8 20 
NE8 C19  C19  C 0 1 Y N N 10.716 13.133 18.016 0.599  -0.127 5.951  C19  NE8 21 
NE8 C20  C20  C 0 1 Y N N 11.738 12.347 18.560 1.647  0.014  5.061  C20  NE8 22 
NE8 C21  C21  C 0 1 Y N N 13.004 12.894 18.740 1.391  0.277  3.728  C21  NE8 23 
NE8 H151 1H15 H 0 0 N N N 15.219 14.203 19.311 0.629  1.265  1.413  H151 NE8 24 
NE8 H152 2H15 H 0 0 N N N 15.278 14.639 17.670 -1.119 1.248  1.745  H152 NE8 25 
NE8 H141 1H14 H 0 0 N N N 13.827 16.522 19.731 -1.144 -1.217 1.489  H141 NE8 26 
NE8 H142 2H14 H 0 0 N N N 14.224 16.950 18.147 0.604  -1.201 1.156  H142 NE8 27 
NE8 H231 1H23 H 0 0 N N N 14.657 15.097 23.663 4.166  -0.494 -0.298 H231 NE8 28 
NE8 H232 2H23 H 0 0 N N N 15.256 16.030 24.898 4.769  -0.217 -1.841 H232 NE8 29 
NE8 HN8  HN8  H 0 1 N N N 17.259 16.794 24.495 3.332  0.173  -3.622 HN8  NE8 30 
NE8 H2   H2   H 0 1 N N N 19.660 17.895 20.520 -1.340 0.390  -4.132 H2   NE8 31 
NE8 H11  H11  H 0 1 N N N 19.910 18.238 17.673 -4.056 0.270  -3.125 H11  NE8 32 
NE8 H12  H12  H 0 1 N N N 18.361 17.898 15.720 -5.129 -0.139 -0.844 H12  NE8 33 
NE8 H17  H17  H 0 1 N N N 12.434 16.043 17.540 -1.978 0.354  3.830  H17  NE8 34 
NE8 H18  H18  H 0 1 N N N 10.138 15.069 17.217 -1.523 -0.118 6.204  H18  NE8 35 
NE8 H19  H19  H 0 1 N N N 9.711  12.702 17.877 0.799  -0.333 6.992  H19  NE8 36 
NE8 H20  H20  H 0 1 N N N 11.546 11.299 18.846 2.666  -0.079 5.407  H20  NE8 37 
NE8 H21  H21  H 0 1 N N N 13.808 12.277 19.174 2.210  0.388  3.033  H21  NE8 38 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
NE8 C15 C14  SING N N 1  
NE8 C15 C16  SING N N 2  
NE8 C15 H151 SING N N 3  
NE8 C15 H152 SING N N 4  
NE8 C14 C5   SING N N 5  
NE8 C14 H141 SING N N 6  
NE8 C14 H142 SING N N 7  
NE8 C5  C4   SING Y N 8  
NE8 C5  C6   DOUB Y N 9  
NE8 C4  N10  SING Y N 10 
NE8 C4  C3   DOUB Y N 11 
NE8 N10 C9   DOUB Y N 12 
NE8 C9  N23  SING N N 13 
NE8 C9  N8   SING Y N 14 
NE8 N23 H231 SING N N 15 
NE8 N23 H232 SING N N 16 
NE8 N8  C7   SING Y N 17 
NE8 N8  HN8  SING N N 18 
NE8 C7  O22  DOUB N N 19 
NE8 C7  C3   SING Y N 20 
NE8 C3  C2   SING Y N 21 
NE8 C2  C1   DOUB Y N 22 
NE8 C2  H2   SING N N 23 
NE8 C1  N11  SING Y N 24 
NE8 C1  C6   SING Y N 25 
NE8 N11 C12  SING Y N 26 
NE8 N11 H11  SING N N 27 
NE8 C12 N13  DOUB Y N 28 
NE8 C12 H12  SING N N 29 
NE8 N13 C6   SING Y N 30 
NE8 C16 C17  SING Y N 31 
NE8 C16 C21  DOUB Y N 32 
NE8 C17 C18  DOUB Y N 33 
NE8 C17 H17  SING N N 34 
NE8 C18 C19  SING Y N 35 
NE8 C18 H18  SING N N 36 
NE8 C19 C20  DOUB Y N 37 
NE8 C19 H19  SING N N 38 
NE8 C20 C21  SING Y N 39 
NE8 C20 H20  SING N N 40 
NE8 C21 H21  SING N N 41 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
NE8 SMILES           ACDLabs              10.04 O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccccc4)N                                                                                                               
NE8 InChI            InChI                1.02b InChI=1/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)/f/h19,22H,18H2 
NE8 InChIKey         InChI                1.02b PBZAIUVFRISTSZ-GUHWYDPSCQ                                                                                                                           
NE8 SMILES_CANONICAL CACTVS               3.341 NC1=Nc2c(CCc3ccccc3)c4nc[nH]c4cc2C(=O)N1                                                                                                            
NE8 SMILES           CACTVS               3.341 NC1=Nc2c(CCc3ccccc3)c4nc[nH]c4cc2C(=O)N1                                                                                                            
NE8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3                                                                                                          
NE8 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
NE8 "SYSTEMATIC NAME" ACDLabs              10.04 6-amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one 
NE8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-amino-4-phenethyl-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one        
# 
